CID 2892805

361193-41-1

Structural Information

Molecular Formula
C29H25N7O3S2
SMILES
CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)CSC3=NC(=C(N=N3)C4=CC=CC=C4)C5=CC=CC=C5)C
InChI
InChI=1S/C29H25N7O3S2/c1-19-17-20(2)31-28(30-19)36-41(38,39)24-15-13-23(14-16-24)32-25(37)18-40-29-33-26(21-9-5-3-6-10-21)27(34-35-29)22-11-7-4-8-12-22/h3-17H,18H2,1-2H3,(H,32,37)(H,30,31,36)
InChIKey
VOUJPEPJLNAQNV-UHFFFAOYSA-N
Compound name
N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

583.14606 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 584.15334 232.0
[M+Na]+ 606.13528 239.0
[M-H]- 582.13878 240.4
[M+NH4]+ 601.17988 227.9
[M+K]+ 622.10922 227.7
[M+H-H2O]+ 566.14332 219.3
[M+HCOO]- 628.14426 239.0
[M+CH3COO]- 642.15991 236.1
[M+Na-2H]- 604.12073 236.9
[M]+ 583.14551 233.9
[M]- 583.14661 233.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.